N2O reduction over a porous Si-decorated carbon nitride fullerene: A DFT study

Abstract

Using the DFT calculations, we explore the possibility of using a porous Si-decorated carbon nitride fullerene (Si@C24N24) as a potential catalyst for reduction of N2O. Our results indicate that Si atom is stably anchored in the N4 cavity of C24N24 with a large adsorption energy of −6.85 eV. A N2O molecule can be easily dissociated into N2 and Oads species over the Si atom of Si@C24N24. The activation energy for the removing of Oads by CO molecule is only 0.37 eV. Moreover, the reduction of N2O by CO can be selectively performed in the presence of H2O and O2 molecules.